| Quantum chemical study of chlorine-dissociation of oxalyl chloride (ClCO)_2→2Cl+2CO |
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| 引用本文： | 戴年珍,李宗和.Quantum chemical study of chlorine-dissociation of oxalyl chloride (ClCO)_2→2Cl+2CO[J].中国科学B辑(英文版),2003,46(1). |
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| 作者姓名： | 戴年珍 李宗和 |
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| 作者单位： | Department of Chemistry，Beijing Normal University，Beijing 100875，China，Department of Chemistry，Beijing Normal University，Beijing 100875，China |
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| 基金项目： | The authors would like to thank professor Fang D. C. for his helpful discussion. This work was supported by the National Natural Science Foundation of China (Grant No. 29713007). |
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| 摘 要： | It is very difficult to study the phenomenon that molecules are decomposed into several pho-tofragments by UV light, as the energy of lamp-house is insufficient. But the bond energy in oxa-lyl chloride is relatively low, for example, D0(ClCOCO-Cl) = 313.92 kJ/mol1], D0(ClCO-CO) = 35.53 kJ/mol, and D0(Cl-CO) = 27.17 kJ/mol2], so, oxalyl chloride, as a typical system for the study of multi-channel dissociation, can be dissociated into the four fragments Cl+Cl+CO+CO by the proper UV …
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Quantum chemical study of chlorine-dissociation of oxalyl chloride (ClCO)2→2Cl + 2CO |
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| DAI Nianzhen & LI Zonghe.Quantum chemical study of chlorine-dissociation of oxalyl chloride (ClCO)2→2Cl + 2CO[J].Science in China(Chemistry),2003,46(1). |
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| Authors: | DAI Nianzhen & LI Zonghe |
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| Institution: | Department of Chemistry, Beijing Normal University, Beijing 100875, China |
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| Abstract: | The multi-bond dissociation dynamics of oxalyl chloride ((ClCO)2) is investigated by ab initio calculation. Dissociation of C-Cl bond of oxalyl chloride in the ground state is of barrierless. After the absorption of a photon, (ClCO)2 is excited to the first excited state and one of its C-Cl bonds is broken to yield Cl and ClCOCO* free radicals. In addition, ClCOCO* with high energy is prone to release energy (Q), and to turn into ClCOCO in the ground state. The energy (Q) is ade-quate for ClCOCO to break down into ClCO and CO, and even for ClCO into Cl and CO. The result is consistent with the experimental data that Kong reported. |
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| Keywords: | oxalyl chloride UV photodissociation multi-bond dissociation ClCOCO free radical ab initio |
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